(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C21H24F2N2O4S — CID 93071376

IUPAC(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-4-7-17(29-2)8-5-15)10-3-11-25(14-21)30(27,28)19-9-6-16(22)12-18(19)23/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyGOSDHDAIJJBFIK-NRFANRHFSA-N
MW438.50 g/mol
LogP3.08
Rot. Bonds6

About (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 93071376) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID93071376
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC Name(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)cc1
InChIInChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-4-7-17(29-2)8-5-15)10-3-11-25(14-21)30(27,28)19-9-6-16(22)12-18(19)23/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyGOSDHDAIJJBFIK-NRFANRHFSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117440
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
1-(2,4-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999288
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071366
N-[(4-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 53117443
(3R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088155
(3R)-N-[(3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088219
1-(4-ethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011247
(3R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088130
1-(4-cyclohexylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117428
(3R)-N-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxamide
CID 95088363

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 93071376) is (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)cc1.
What is the InChIKey of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is GOSDHDAIJJBFIK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-21(20(26)24-13-15-4-7-17(29-2)8-5-15)10-3-11-25(14-21)30(27,28)19-9-6-16(22)12-18(19)23/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 93071376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).